data_5DE
# 
_chem_comp.id                                    5DE 
_chem_comp.name                                  "1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-11-23 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        259.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5DE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1Y2E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
5DE O19  O19  O 0 1 N N N 15.803 6.283 9.235  0.229  1.680  3.288  O19  5DE 1  
5DE C15  C15  C 0 1 N N N 14.757 6.188 9.833  0.032  0.566  2.843  C15  5DE 2  
5DE O16  O16  O 0 1 N N N 13.573 6.171 9.221  -0.600 -0.356 3.594  O16  5DE 3  
5DE C17  C17  C 0 1 N N N 13.566 6.192 7.779  -1.047 -0.020 4.934  C17  5DE 4  
5DE C18  C18  C 0 1 N N N 12.120 6.187 7.256  -1.730 -1.235 5.563  C18  5DE 5  
5DE C7   C7   C 0 1 Y N N 14.765 6.015 11.324 0.485  0.226  1.484  C7   5DE 6  
5DE C8   C8   C 0 1 Y N N 15.868 5.875 12.169 1.742  -0.313 1.129  C8   5DE 7  
5DE N10  N10  N 0 1 Y N N 15.438 5.721 13.426 1.762  -0.475 -0.165 N10  5DE 8  
5DE C9   C9   C 0 1 N N N 17.354 5.890 11.843 2.864  -0.643 2.079  C9   5DE 9  
5DE C5   C5   C 0 1 Y N N 13.656 5.923 12.167 -0.241 0.367  0.317  C5   5DE 10 
5DE C6   C6   C 0 1 N N N 12.189 6.015 11.769 -1.644 0.906  0.200  C6   5DE 11 
5DE N4   N4   N 0 1 Y N N 14.112 5.755 13.415 0.536  -0.054 -0.694 N4   5DE 12 
5DE C3   C3   C 0 1 Y N N 13.359 5.587 14.512 0.179  -0.074 -2.050 C3   5DE 13 
5DE C2   C2   C 0 1 Y N N 13.051 6.630 15.406 -1.103 -0.453 -2.424 C2   5DE 14 
5DE C1   C1   C 0 1 Y N N 12.266 6.354 16.537 -1.457 -0.468 -3.758 C1   5DE 15 
5DE C11  C11  C 0 1 Y N N 12.885 4.285 14.751 1.109  0.278  -3.018 C11  5DE 16 
5DE C12  C12  C 0 1 Y N N 12.093 4.019 15.865 0.757  0.259  -4.353 C12  5DE 17 
5DE C13  C13  C 0 1 Y N N 11.779 5.040 16.758 -0.527 -0.114 -4.727 C13  5DE 18 
5DE N14  N14  N 0 1 N N N 11.015 4.743 17.825 -0.883 -0.134 -6.078 N14  5DE 19 
5DE H171 1H17 H 0 0 N N N 14.168 5.359 7.347  -1.753 0.808  4.884  H171 5DE 20 
5DE H172 2H17 H 0 0 N N N 14.154 7.048 7.372  -0.189 0.269  5.541  H172 5DE 21 
5DE H181 1H18 H 0 0 N N N 11.518 7.020 7.688  -2.066 -0.983 6.569  H181 5DE 22 
5DE H182 2H18 H 0 0 N N N 12.115 6.203 6.141  -2.588 -1.525 4.957  H182 5DE 23 
5DE H183 3H18 H 0 0 N N N 11.532 5.331 7.663  -1.024 -2.064 5.613  H183 5DE 24 
5DE H91  1H9  H 0 1 N N N 17.523 6.850 11.301 2.759  -1.673 2.422  H91  5DE 25 
5DE H92  2H9  H 0 1 N N N 18.235 5.778 12.518 3.820  -0.526 1.568  H92  5DE 26 
5DE H93  3H9  H 0 1 N N N 17.488 5.109 11.059 2.825  0.029  2.936  H93  5DE 27 
5DE H61  1H6  H 0 1 N N N 12.037 5.247 10.975 -2.356 0.084  0.280  H61  5DE 28 
5DE H62  2H6  H 0 1 N N N 11.303 5.942 12.442 -1.826 1.624  0.999  H62  5DE 29 
5DE H63  3H6  H 0 1 N N N 12.079 6.979 11.220 -1.764 1.398  -0.765 H63  5DE 30 
5DE H2   H2   H 0 1 N N N 13.421 7.653 15.222 -1.826 -0.729 -1.670 H2   5DE 31 
5DE H1   H1   H 0 1 N N N 12.033 7.165 17.248 -2.456 -0.758 -4.048 H1   5DE 32 
5DE H11  H11  H 0 1 N N N 13.137 3.465 14.058 2.108  0.569  -2.727 H11  5DE 33 
5DE H12  H12  H 0 1 N N N 11.714 2.998 16.040 1.480  0.535  -5.106 H12  5DE 34 
5DE H141 1H14 H 0 0 N N N 10.217 5.378 17.825 -1.780 -0.394 -6.339 H141 5DE 35 
5DE H142 2H14 H 0 0 N N N 10.665 3.798 17.984 -0.234 0.112  -6.755 H142 5DE 36 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
5DE O19 C15  DOUB N N 1  
5DE C15 O16  SING N N 2  
5DE C15 C7   SING N N 3  
5DE O16 C17  SING N N 4  
5DE C17 C18  SING N N 5  
5DE C17 H171 SING N N 6  
5DE C17 H172 SING N N 7  
5DE C18 H181 SING N N 8  
5DE C18 H182 SING N N 9  
5DE C18 H183 SING N N 10 
5DE C7  C8   SING Y N 11 
5DE C7  C5   DOUB Y N 12 
5DE C8  N10  DOUB Y N 13 
5DE C8  C9   SING N N 14 
5DE N10 N4   SING Y N 15 
5DE C9  H91  SING N N 16 
5DE C9  H92  SING N N 17 
5DE C9  H93  SING N N 18 
5DE C5  C6   SING N N 19 
5DE C5  N4   SING Y N 20 
5DE C6  H61  SING N N 21 
5DE C6  H62  SING N N 22 
5DE C6  H63  SING N N 23 
5DE N4  C3   SING Y N 24 
5DE C3  C2   DOUB Y N 25 
5DE C3  C11  SING Y N 26 
5DE C2  C1   SING Y N 27 
5DE C2  H2   SING N N 28 
5DE C1  C13  DOUB Y N 29 
5DE C1  H1   SING N N 30 
5DE C11 C12  DOUB Y N 31 
5DE C11 H11  SING N N 32 
5DE C12 C13  SING Y N 33 
5DE C12 H12  SING N N 34 
5DE C13 N14  SING N N 35 
5DE N14 H141 SING N N 36 
5DE N14 H142 SING N N 37 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
5DE SMILES           ACDLabs              10.04 "O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C"                                                              
5DE SMILES_CANONICAL CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2"                                                              
5DE SMILES           CACTVS               3.341 "CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2"                                                              
5DE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C"                                                              
5DE SMILES           "OpenEye OEToolkits" 1.5.0 "CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C"                                                              
5DE InChI            InChI                1.03  "InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3" 
5DE InChIKey         InChI                1.03  FIEYZIRYXYDMSK-UHFFFAOYSA-N                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
5DE "SYSTEMATIC NAME" ACDLabs              10.04 "ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate" 
5DE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "ethyl 1-(4-aminophenyl)-3,5-dimethyl-pyrazole-4-carboxylate"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5DE "Create component"     2004-11-23 RCSB 
5DE "Modify aromatic_flag" 2011-06-04 RCSB 
5DE "Modify descriptor"    2011-06-04 RCSB 
# 
